5OF5

Cu nitrite reductase serial data at varying temperatures

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	190
Detector technology	PIXEL
Collection date	2015-12-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.99
Spacegroup name	P 21 3
Unit cell lengths	94.940, 94.940, 94.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.460 - 1.080
R-factor	0.11726
Rwork	0.116
R-free	0.14327
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i6k
RMSD bond length	0.015
RMSD bond angle	1.814
Data reduction software	XDS (VERSION Oct 15, 2015)
Data scaling software	Aimless (0.5.18)
Phasing software	REFMAC (5.8.0158)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.460	1.100
High resolution limit [Å]	1.080	1.080
Rpim	0.029	0.623
Number of reflections	120835
<I/σ(I)>	13.7	1.1
Completeness [%]	99.4	93.9
Redundancy	5.9	3.1
CC(1/2)	0.990	0.320

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	100 mM sodium citrate at pH 5.0 and ~1.7 M ammonium sulphate